A configurational temperature for molecules with hard-core or discontinuous interactions

摘要

We extend the usual formula for a configurational temperature so that it applies to condensates in which the molecules interact through hard-core or discontinuous potentials. The new formula involves extra terms which may be calculated during the course of a simulation. The formula is tested by its application to a number of systems with discontinuous or hard-core potentials in thermodynamic equilibrium. Metropolis Monte Carlo simulations were performed on these systems in a canonical ensemble and the configurational temperature is compared with the input temperature The two are in agreement to within less than 0.1%.